arXiv subjects

P. Hu

Publications and source records attributed to P. Hu.

10 recordsLinked to original sources

arXiv2026

Compact Actively-Shielded Magnetic Field Coil within Mu-Metal Shields for ACME Electric Dipole Moment Measurements

A system of actively-shielded coils and mu-metal shields is devised, constructed and shown to provide the stable and spatially uniform magnetic field needed for the ACME III electron electric dipole moment (eEDM) measurement. Two layers of current-carrying coils, enclosed within three layers of ferromagnetic shields, produce a field that varies by less than 1 nT (10 $\uG$) within the 1 m $\times$ 4.2 cm $\times$ 4.2 cm interior volume in which a beam of ThO molecules are probed as they precess. The demountable shields are constructed from rectangular mu-metal plates. The largest, with a mass of 19 kg and an area of 2.18 m $\times$ 0.75 m, is easily carried by two people and just fits within a large available annealing oven. The assembly design facilitates low-stress mounting and handling to suppress changes in the magnetic properties of the mu metal, and also provides modular access to apparatus within the coils for maintenance and upgrades. The nearly static external ambient field is reduced within the shielded precession volume by up to a factor of $10^5$. During the magnetic field reversals that ACME uses to suppress systematic uncertainties, the ``actively-shielded'' coil largely cancels out its external fringing field to minimize the magnetization of the mu metal. Even though the shields are only 10 cm outside the coils, shield degaussing after every magnetic field reversal is not required. The non-reversing residual field stays below 1 nT for up to 17 hours when the field is reversed every 30 seconds, for example. The measured performance, compared to the previous generation ACME II apparatus, suggests that the magnetic-field-related systematic uncertainties for ACME III will be smaller by an estimated factor of 40 despite a five times longer precession volume and the use of three magnetic shielding layers rather than five.

physics.atom-ph↗

arXiv2026

Edge Cluster Expansion with Radial Rotary Attention for Interatomic Potentials

In this paper, we provide a systematic investigation of SO(2) theory to machine learning interatomic potentials (MLIPs) and identify the limitations of conventional SO(2) Linear architectures relative to SO(3) Clebsch-Gordan Tensor Products (CGTP). Building on these insights, we propose direct Cartesian construction and recursive Clebsch-Gordan construction of Wigner D-matrices and introduce two novel interaction building blocks. First, we propose the Edge Complex Product Basis based on Generalized Asymmetric Contraction, a new formulation for many-body expansion that directly constructs higher-order interactions on edges through complex-valued equivariant multiplications. Second, we introduce Radial Rotary Complex Attention(RRA), which enhances extrapolation performance and surpasses existing attention vector formulations. We also introduce several improvements to the Atomic Cluster Expansion module. Building on these advances, we train our models on OMat24, sAlex, and MPTrj, and introduce TECE-OAM-RRA-1.0, which achieve state-of-the-art (SOTA) performance on the Matbench Discovery.

stat.ML↗

arXiv2025

VASP Agent: An Agentic Framework for Autonomous First-principles Calculations

Large Language Models (LLMs) are increasingly embedded in agentic frameworks for scientific discovery. First-principles materials computation imposes a demanding standard for autonomy: successful execution depends on internally consistent inputs, supervision of long-running calculations, and verified outputs. Here we present VASP Agent, a coding-agent-centered system that combines reusable domain skills, deterministic tools, workspace-state inspection, runtime evidence, and scientific guardrails to execute multi-step VASP calculations. The system is evaluated across multiple tasks including structural relaxation, bandgap calculation, equilibrium lattice constant determination, and CO/Pt(111) adsorption. VASP Agent completes all evaluated cases, and its computed numerical results are compared with those obtained using pymatgen and other agentic tools. When large deviations occur, the calculation parameters produced by VASP Agent are more appropriate than those produced by LLM-based workflows. Failure analysis shows that errors that terminate fixed pipelines can be diagnosed and recovered under agentic control.

cs.AI↗

arXiv2025

A Cartesian-3j Framework for Machine Learning Interatomic Potentials

Machine learning interatomic potentials (MLIPs) have brought substantial gains in the extrapolation capability in computational chemistry. However, most equivariant models are typically built with spherical tensors (STs), while Cartesian tensor formulations remain less developed despite their natural alignment with atomic coordinates and tensorial targets. In this work, we develop a Cartesian framework for irreducible Cartesian tensors (ICTs) by introduce the \texttt{Cartesian-3j} symbol and Cartesian Generalized Clebsch-Gordan Coefficients, which serve as direct analogues of the \texttt{Wigner-3j} symbol and Generalized Clebsch-Gordan coefficients defined for ST coupling. We extend the \texttt{e3nn} library to support ICT product, and use this framework to build Cartesian counterparts of \texttt{MACE}, \texttt{NequIP}, and \texttt{Allegro}, allowing the first controlled comparison where architectures are held fixed and only the tensor basis is changed. Our experiments show that irreducible Cartesian models can achieve accuracy comparable to spherical counterparts, but direct Cartesianization incurs unfavorable compute and memory scaling, motivating dedicated Cartesian architectural choices. Leveraging ICTs and our framework, we introduce \texttt{TACE-v1-OAM-M} and demonstrate that it achieves competitive performance on Matbench Discovery compared to state-of-the-art ST models.

physics.chem-ph↗

arXiv2025

Spectral/Spatial Tensor Atomic Cluster Expansion with Universal Embeddings in Cartesian Space

Equivariant atomistic machine learning models have largely been built on spherical-tensor representations, where explicit angular-momentum coupling introduces substantial complexity and systematic extensions beyond energies and forces remain challenging, often requires problem-specific architectural choices. Here we introduce the Tensor Atomic Cluster Expansion (TACE), which unifies scalar and tensorial modeling in Cartesian and space by decomposing local environments into irreducible Cartesian tensors (ICT) constructing a controlled many-body hierarchy with atomic cluster expansion (ACE). In addition to performing ACE in the frequency domain, we propose an efficient Clebsch-Gordan-free alternative in the spatial domain. TACE provides universal invariant (e.g., fidelity tags and charges) and equivariant (e.g., external electric fields and non-collinear magnetic moments) embeddings and predicted tensorial observables are handled on equal footing and enabling explicit control at inference. We demonstrate the accuracy, stability, and efficiency across finite molecules and extended materials, including in-domain and out-of-domain benchmarks, spectra, Hessian, external-field responses, charged systems, and multi-fidelity/head training. We further show its robustness on nonequilibrium/reactive datasets and controlled scaling when extending to large foundation model datasets.

stat.ML↗

arXiv2023

NvDEx-100 Conceptual Design Report

Observing nuclear neutrinoless double beta (0vbb) decay would be a revolutionary result in particle physics. Observing such a decay would prove that the neutrinos are their own antiparticles, help to study the absolute mass of neutrinos, explore the origin of their mass, and may explain the matter-antimatter asymmetry in our universe by lepton number violation. We propose developing a time projection chamber (TPC) using high-pressure 82SeF6 gas and top-metal silicon sensors for read-out in the China Jinping Underground Laboratory (CJPL) to search for neutrinoless double beta decay of 82Se, called the NvDEx experiment. Besides being located at CJPL with the world's thickest rock shielding, NvDEx combines the advantages of the high Qbb (2.996 MeV) of 82Se and the TPC's ability to distinguish signal and background events using their different topological characteristics. This makes NvDEx unique, with great potential for low-background and high-sensitivity 0vbb searches. NvDEx-100, a NvDEx experiment phase with 100 kg of SeF6 gas, is being built, with plans to complete installation at CJPL by 2025. This report introduces 0vbb physics, the NvDEx concept and its advantages, and the schematic design of NvDEx-100, its subsystems, and background and sensitivity estimation.

physics.ins-det↗

arXiv2007

Exciton energy transfer in nanotube bundles

Photoluminescence is commonly used to identify the electronic structure of individual nanotubes. But, nanotubes naturally occur in bundles. Thus, we investigate photoluminescence of nanotube bundles. We show that their complex spectra are simply explained by exciton energy transfer between adjacent tubes, whereby excitation of large gap tubes induces emission from smaller gap ones via Forster interaction between excitons. The consequent relaxation rate is faster than non-radiative recombination, leading to enhanced photoluminescence of acceptor tubes. This fingerprints bundles with different compositions and opens opportunities to optimize them for opto-electronics.

cond-mat.mtrl-sci↗

arXiv2005

On Kontsevich's Hochschild cohomology conjecture

Let an n-algebra mean an algebra over the chain complex of the little n-cubes operad. We give a proof of Kontsevich's conjecture, which states that for a suitable notion of Hochschild cohomology in the category of n-algebras, the Hochschild cohomology complex of an n-algebra is an (n+1)-algebra. This generalizes a conjecture by Deligne for n=1, now proven by several authors.

math.AT↗

arXiv2004

Higher string topology on general spaces

In this paper, I give a generalized analogue of the string topology results of Chas and Sullivan, and of Cohen and Jones. For a finite simplicial complex $X$ and $k \geq 1$, I construct a spectrum $Maps(S^k, X)^{S(X)}$, and show that the corresponding chain complex is naturally homotopy equivalent to an algebra over the $(k+1)$-dimensional unframed little disk operad $\mathcal{C}_{k+1}$. I also prove Kontsevich's conjecture that the Quillen cohomology of a based $\mathcal{C}_k$-algebra (in the category of chain complexes) is equivalent to a shift of its Hochschild cohomology, as well as prove that the operad $C_{\ast}\mathcal{C}_k$ is Koszul-dual to itself up to a shift in the derived category. This gives one a natural notion of (derived) Koszul dual $C_{\ast}\mathcal{C}_k$-algebras. I show that the cochain complex of $X$ and the chain complex of $Ω^k X$ are Koszul dual to each other as $C_{\ast}\mathcal{C}_k$-algebras, and that the chain complex of $Maps(S^k, X)^{S(X)}$ is naturally equivalent to their (equivalent) Hochschild cohomology in the category of $C_{\ast}\mathcal{C}_k$-algebras.

math.AT↗

arXiv2002

Isomorphisms between left and right adjoints

There are many contexts in algebraic geometry, algebraic topology, and homological algebra where one encounters a functor that has both a left and right adjoint, with the right adjoint being isomorphic to a shift of the left adjoint specified by an appropriate ``dualizing object''. Typically the left adjoint is well understood while the right adjoint is more mysterious, and the result identifies the right adjoint in familiar terms. We give a categorical discussion of such results. One essential point is to differentiate between the classical framework that arises in algebraic geometry and a deceptively similar, but genuinely different, framework that arises in algebraic topology. Another is to make clear which parts of the proofs of such results are formal. The analysis significantly simplifies the proofs of particular cases, as we illustrate in a sequel discussing applications to equivariant stable homotopy theory.

math.AT↗